LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane

Physical Chemistry Chemical Physics : PCCP
Nikolai ManinSergei Yu Noskov

Abstract

The thermodynamics of ion solvation in non-aqueous solvents remains of great significance for understanding cellular transport and ion homeostasis for the design of novel ion-selective materials and applications in molecular pharmacology. Molecular simulations play pivotal roles in connecting experimental measurements to the microscopic structures of liquids. One of the most useful and versatile mimetic systems for understanding biological ion transport is N-methyl-acetamide (NMA). A plethora of theoretical studies for ion solvation in NMA have appeared recently, but further progress is limited by two factors. One is an apparent lack of experimental data on solubility and thermodynamics of solvation for a broad panel of 1 : 1 salts over an appropriate temperature and concentration range. The second concern is more substantial and has to do with the limitations hardwired in the additive (fixed charge) approximations used for most of the existing force-fields. In this submission, we report on the experimental evaluation of LiCl solvation in NMA over a broad range of concentrations and temperatures and compare the results with those of MD simulations with several additive and one polarizable force-field (Drude). By comparing our s...Continue Reading

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Citations

Mar 28, 2019·Annual Review of Biophysics·Zhifeng JingPengyu Ren
Sep 28, 2017·Physical Review. E·A Pasha TabatabaiDaniel L Blair
Jun 28, 2019·Chemical Reviews·Emelie FloodToby W Allen

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